Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a “weakened” Li+

Abstract

A simple numerical experiment is presented which allows tuning the lithium electrophilicity, a parameter strongly affected by the solvent and additives coordination. A series of coordination of Li + to carbanions or polydentate nucleophiles is examined showing the potential and the limits of this approach. The results suggest that such a simple trick can be remarkably helpful to model and decipher the effects of solvation on the structure and properties of lithiated organometallic species. Response to Reviewers:Please find below our answers to the reviewers comments:Reviewer #1:-Maybe more details in the description of the computational set-up should be given to enable researchers to reproduce the results if they wish. A sample input is given in S.I. It has been commented to be more explicit and the presence of this input in S.I. has been emphasized in the main text.-page 2 bottom, "Four ligands classically...(Figure 1) examined". I only see three structures on Figure 1. This is a mistake. It has been corrected to three.-page 4,line 4, call to Table 1 misses table number. Table number (1) has been added.-Figure 7, the caption should indicate the meaning of the numbers appearing on the pictures The following caption has been added "Population for the labelled basins is given (in electron)."